5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one

C14H24F3NO — CID 90809670

IUPAC5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
SMILESCCC1CC(CC(C)C(C)C(=O)C(F)(F)F)N(C)C1
InChIInChI=1S/C14H24F3NO/c1-5-11-7-12(18(4)8-11)6-9(2)10(3)13(19)14(15,16)17/h9-12H,5-8H2,1-4H3
InChIKeyXECKDGCUVYNDOI-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.51
Rot. Bonds5

About 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one

5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one (PubChem CID 90809670) has the molecular formula C14H24F3NO and a molecular weight of 279.35 g/mol. Its IUPAC name is 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
PubChem CID90809670
Molecular FormulaC14H24F3NO
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
SMILESCCC1CC(CC(C)C(C)C(=O)C(F)(F)F)N(C)C1
InChIInChI=1S/C14H24F3NO/c1-5-11-7-12(18(4)8-11)6-9(2)10(3)13(19)14(15,16)17/h9-12H,5-8H2,1-4H3
InChIKeyXECKDGCUVYNDOI-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The IUPAC name of 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one (CID 90809670) is 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one.
What is the SMILES notation for 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The canonical SMILES for 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one is CCC1CC(CC(C)C(C)C(=O)C(F)(F)F)N(C)C1.
What is the InChIKey of 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The InChIKey is XECKDGCUVYNDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO/c1-5-11-7-12(18(4)8-11)6-9(2)10(3)13(19)14(15,16)17/h9-12H,5-8H2,1-4H3.
What are the key properties of 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one has a molecular weight of 279.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one is sourced from PubChem (CID 90809670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).